Bohenin

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  • Identifiers

    CAS number
    77145-68-7

    Molecular formula
    C65H124O6

    SMILES
    CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

    Safety labels

  • Odor profile

    Fragrance
    Waxy 74.42%
    Fatty 65.4%
    Oily 48.83%
    Odorless 35.09%
    Creamy 20.75%
    Sweet 20.21%
    Fishy 15.62%
    Dairy 15.28%
    Buttery 14.68%
    Balsamic 14.45%

     

    Flavor
    Waxy 50.51%
    Fatty 41.44%
    Mild 40.77%
    Bland 37.29%
    Oily 34.72%
    Faint 34.3%
    Odorless 25.43%
    Fat 24.86%
    Slightly waxy 24.2%
    Bay oil 21.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    28.6

    pKa est.
    11.9 (strong base)

    Molecular weight
    1001.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    664°C

    Flash point

    • 330.08 ˚C est.

  • Synonyms

    • Bohenin
    • Bobstar
    • 77145-68-7
    • 1,3-Behenic-2-oleic glyceride
    • UNII-1E62B2M7C5
    • 1E62B2M7C5
    • BOHENIN [FCC]
    • Docosanoic acid, 2-(((9Z)-1-oxo-9-octadecenyl)oxy)-1,3-propanediyl ester
    • Docosanoic acid, 2-(((9Z)-1-oxo-9-octadecen-1-yl)oxy)-1,3-propanediyl ester
    • Docosanoic acid, 2-((1-oxo-9-octadecenyl)oxy)-1,3-propanediyl ester, (Z)-
    • 1,3-DIBEHENO-2-OLEIN
    • docosanoic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-1,3-propanediyl ester
    • RefChem:199953
    • [3-docosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate
    • 1,3-BEHENIN-2-OLEIN
    • orb2283145
    • SCHEMBL4560989
    • 1,3-dibehenoyl-2-oleoylglycerol
    • 1,3-Didocosanoyl-2-oleoyl glycerol
    • C65H124O6
    • 1,3-Didocosanoyl-2-Oleoyl-rac-glycerol
    • 1-Behenoyl-2-oleoyl-3-behenoyl-glycerol
    • PD069973
    • HY-170681
    • Q27252315
    • 1-Docosanoyl-2-(9Z-octadecenoyl)-3-docosanoyl-glycerol
    • TG(22:0/18:1(9Z)/22:0)
    • [3-docosanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] docosanoate
    • 77145-68-7

  • Applications

    Bohenin (CAS 77145-68-7) may be used as an organic synthesis intermediate and as a solvent or co-solvent in industrial manufacturing processes. In perfumery, it can serve as a fragrance ingredient or fixative component in fragrance formulations and related aroma products. It may also be evaluated for use in cosmetics and personal care formulations and can act as a processing aid or solvent in coatings, inks, and related products. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.56
    methanol 9.45
    isopropanol 10.38
    water 0.2
    ethyl acetate 155.02
    n-propanol 17.29
    acetone 92.4
    n-butanol 17.53
    acetonitrile 33.55
    DMF 178.25
    toluene 73.9
    isobutanol 16.93
    1,4-dioxane 112.95
    methyl acetate 118.08
    THF 277.26
    2-butanone 129.46
    n-pentanol 21.26
    sec-butanol 24.49
    n-hexane 15.17
    ethylene glycol 1.93
    NMP 696.82
    cyclohexane 37.03
    DMSO 170.04
    n-butyl acetate 112.0
    n-octanol 31.26
    chloroform 431.87
    n-propyl acetate 137.27
    acetic acid 74.79
    dichloromethane 428.51
    cyclohexanone 340.21
    propylene glycol 5.6
    isopropyl acetate 133.46
    DMAc 519.42
    2-ethoxyethanol 51.54
    isopentanol 20.63
    n-heptane 12.06
    ethyl formate 67.54
    1,2-dichloroethane 232.18
    n-hexanol 17.68
    2-methoxyethanol 42.14
    isobutyl acetate 81.94
    tetrachloromethane 110.07
    n-pentyl acetate 197.99
    transcutol 250.27
    n-heptanol 25.2
    ethylbenzene 54.01
    MIBK 91.18
    2-propoxyethanol 53.31
    tert-butanol 20.56
    MTBE 69.19
    2-butoxyethanol 76.32
    propionic acid 64.5
    o-xylene 83.47
    formic acid 16.85
    diethyl ether 56.39
    m-xylene 59.33
    p-xylene 76.01
    chlorobenzene 140.85
    dimethyl carbonate 102.42
    n-octane 7.89
    formamide 32.17
    cyclopentanone 398.2
    2-pentanone 119.82
    anisole 95.81
    cyclopentyl methyl ether 184.23
    gamma-butyrolactone 482.47
    1-methoxy-2-propanol 54.07
    pyridine 171.88
    3-pentanone 151.59
    furfural 305.4
    n-dodecane 4.46
    diethylene glycol 19.62
    diisopropyl ether 35.57
    tert-amyl alcohol 43.43
    acetylacetone 224.7
    n-hexadecane 5.34
    acetophenone 161.12
    methyl propionate 152.98
    isopentyl acetate 110.64
    trichloroethylene 542.0
    n-nonanol 34.3
    cyclohexanol 56.16
    benzyl alcohol 46.95
    2-ethylhexanol 25.74
    isooctanol 28.54
    dipropyl ether 65.87
    1,2-dichlorobenzene 211.33
    ethyl lactate 72.26
    propylene carbonate 290.7
    n-methylformamide 64.5
    2-pentanol 21.77
    n-pentane 9.35
    1-propoxy-2-propanol 65.75
    1-methoxy-2-propyl acetate 148.59
    2-(2-methoxypropoxy) propanol 99.73
    mesitylene 45.62
    ε-caprolactone 374.11
    p-cymene 40.66
    epichlorohydrin 372.46
    1,1,1-trichloroethane 375.87
    2-aminoethanol 6.78
    morpholine-4-carbaldehyde 305.29
    sulfolane 807.15
    2,2,4-trimethylpentane 14.49
    2-methyltetrahydrofuran 225.42
    n-hexyl acetate 173.98
    isooctane 5.55
    2-(2-butoxyethoxy)ethanol 97.9
    sec-butyl acetate 120.49
    tert-butyl acetate 173.25
    decalin 24.61
    glycerin 11.6
    diglyme 249.72
    acrylic acid 56.89
    isopropyl myristate 56.3
    n-butyric acid 107.2
    acetyl acetate 168.88
    di(2-ethylhexyl) phthalate 59.79
    ethyl propionate 157.96
    nitromethane 210.26
    1,2-diethoxyethane 131.32
    benzonitrile 71.99
    trioctyl phosphate 40.38
    1-bromopropane 118.36
    gamma-valerolactone 460.88
    n-decanol 21.19
    triethyl phosphate 109.35
    4-methyl-2-pentanol 17.3
    propionitrile 41.94
    vinylene carbonate 237.34
    1,1,2-trichlorotrifluoroethane 273.88
    DMS 164.52
    cumene 40.75
    2-octanol 26.97
    2-hexanone 114.92
    octyl acetate 74.67
    limonene 68.1
    1,2-dimethoxyethane 126.86
    ethyl orthosilicate 99.02
    tributyl phosphate 59.72
    diacetone alcohol 114.73
    N,N-dimethylaniline 92.27
    acrylonitrile 51.25
    aniline 62.03
    1,3-propanediol 12.31
    bromobenzene 182.4
    dibromomethane 239.74
    1,1,2,2-tetrachloroethane 523.12
    2-methyl-cyclohexyl acetate 125.0
    tetrabutyl urea 91.21
    diisobutyl methanol 20.83
    2-phenylethanol 40.04
    styrene 58.21
    dioctyl adipate 109.0
    dimethyl sulfate 279.66
    ethyl butyrate 142.74
    methyl lactate 76.15
    butyl lactate 125.34
    diethyl carbonate 97.86
    propanediol butyl ether 55.48
    triethyl orthoformate 133.66
    p-tert-butyltoluene 39.22
    methyl 4-tert-butylbenzoate 197.73
    morpholine 132.75
    tert-butylamine 16.03
    n-dodecanol 14.37
    dimethoxymethane 103.96
    ethylene carbonate 199.94
    cyrene 140.77
    2-ethoxyethyl acetate 236.59
    2-ethylhexyl acetate 106.48
    1,2,4-trichlorobenzene 280.99
    4-methylpyridine 166.72
    dibutyl ether 77.06
    2,6-dimethyl-4-heptanol 20.83
    DEF 206.99
    dimethyl isosorbide 241.18
    tetrachloroethylene 293.5
    eugenol 117.72
    triacetin 276.23
    span 80 85.51
    1,4-butanediol 8.38
    1,1-dichloroethane 210.83
    2-methyl-1-pentanol 28.79
    methyl formate 61.14
    2-methyl-1-butanol 26.7
    n-decane 10.52
    butyronitrile 37.73
    3,7-dimethyl-1-octanol 33.84
    1-chlorooctane 48.89
    1-chlorotetradecane 15.03
    n-nonane 9.9
    undecane 6.31
    tert-butylcyclohexane 17.04
    cyclooctane 17.59
    cyclopentanol 61.96
    tetrahydropyran 153.44
    tert-amyl methyl ether 97.63
    2,5,8-trioxanonane 146.04
    1-hexene 32.62
    2-isopropoxyethanol 48.92
    2,2,2-trifluoroethanol 64.7
    methyl butyrate 190.68

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction